ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane

C37H67N5 — CID 144862240

IUPACethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane
SMILESC.C=C/C=C1/CN(C(/C=C\C)=C/C=C\C)C(N2CCN(C(/C=C\C)=C/C=C\C)CC2)=N/C1=C/C.CC.CC.CC.CN
InChIInChI=1S/C29H40N4.3C2H6.CH5N.CH4/c1-7-13-18-26(16-10-4)31-20-22-32(23-21-31)29-30-28(12-6)25(15-9-3)24-33(29)27(17-11-5)19-14-8-2;4*1-2;/h7-19H,3,20-24H2,1-2,4-6H3;3*1-2H3;2H2,1H3;1H4/b13-7-,14-8-,16-10-,17-11-,25-15-,26-18+,27-19+,28-12+;;;;;
InChIKeyMDPDHYPYPZDWEL-WNSGPWDKSA-N
MW581.98 g/mol
LogP9.65
Rot. Bonds7

About ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane

ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane (PubChem CID 144862240) has the molecular formula C37H67N5 and a molecular weight of 581.98 g/mol. Its IUPAC name is ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane.

Molecular Properties

Compound Nameethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane
PubChem CID144862240
Molecular FormulaC37H67N5
Molecular Weight581.98 g/mol
Exact Mass581.54
IUPAC Nameethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane
SMILESC.C=C/C=C1/CN(C(/C=C\C)=C/C=C\C)C(N2CCN(C(/C=C\C)=C/C=C\C)CC2)=N/C1=C/C.CC.CC.CC.CN
InChIInChI=1S/C29H40N4.3C2H6.CH5N.CH4/c1-7-13-18-26(16-10-4)31-20-22-32(23-21-31)29-30-28(12-6)25(15-9-3)24-33(29)27(17-11-5)19-14-8-2;4*1-2;/h7-19H,3,20-24H2,1-2,4-6H3;3*1-2H3;2H2,1H3;1H4/b13-7-,14-8-,16-10-,17-11-,25-15-,26-18+,27-19+,28-12+;;;;;
InChIKeyMDPDHYPYPZDWEL-WNSGPWDKSA-N
XLogP9.65
TPSA48.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.98
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane with MolForge

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Related Compounds

1-Ethyl-2-[2-methylidene-5-[methyl-[3-methyl-3-(methylamino)but-1-en-2-yl]amino]hepta-3,5-dienyl]guanidine
CID 123235469
(NZ)-N-(aminomethylidene)-N'-[(6-methylidene-2,3-dihydro-1H-pyridin-4-yl)methyl]piperazine-1-carboximidamide;ethane
CID 141771425
ethane;N-[(1E,3Z,5Z,7E)-8-ethylcycloocta-1,3,5,7-tetraen-1-yl]-N'-methyl-2-propan-2-ylpiperazine-1-carboximidamide
CID 143604854
ethane;(5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane
CID 144862242
ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methane
CID 144862246
(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine
CID 144862241
(5Z,6E)-6-ethylidene-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine
CID 144862243

Frequently Asked Questions

What is the IUPAC name of ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane?
The IUPAC name of ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane (CID 144862240) is ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane.
What is the SMILES notation for ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane?
The canonical SMILES for ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane is C.C=C/C=C1/CN(C(/C=C\C)=C/C=C\C)C(N2CCN(C(/C=C\C)=C/C=C\C)CC2)=N/C1=C/C.CC.CC.CC.CN.
What is the InChIKey of ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane?
The InChIKey is MDPDHYPYPZDWEL-WNSGPWDKSA-N. The full InChI is InChI=1S/C29H40N4.3C2H6.CH5N.CH4/c1-7-13-18-26(16-10-4)31-20-22-32(23-21-31)29-30-28(12-6)25(15-9-3)24-33(29)27(17-11-5)19-14-8-2;4*1-2;/h7-19H,3,20-24H2,1-2,4-6H3;3*1-2H3;2H2,1H3;1H4/b13-7-,14-8-,16-10-,17-11-,25-15-,26-18+,27-19+,28-12+;;;;;.
What are the key properties of ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane?
ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane has a molecular weight of 581.98 g/mol, XLogP of 9.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(5Z,6E)-6-ethylidene-3-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-2-[4-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]piperazin-1-yl]-5-prop-2-enylidene-4H-pyrimidine;methanamine;methane is sourced from PubChem (CID 144862240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).